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YbNb6CrSe12

High-Entropy Materials HEA

MP-ID: mp-3325578 · Space group: P312 (#149)

Basic Information

Formula
YbNb6CrSe12
MP-ID
mp-3325578
Elements
4
Sites
20
Density
6.5628
g/cm³
Volume
437.73
ų
Cell a
6.0720
Å
Cell b
6.0720
Å
Cell c
13.7091
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P312
Point Group
32
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.92 6.8545 26.7 (0,0,0,2)
16.86 5.2585 3.9 (1,0,-1,0)
16.86 5.2585 2.0 (0,1,-1,0)
18.07 4.9097 18.9 (1,0,-1,1)
21.30 4.1722 7.7 (1,0,-1,2)
25.83 3.4493 9.4 (1,0,-1,3)
29.42 3.0360 7.8 (2,-1,-1,0)
30.15 2.9642 51.5 (2,-1,-1,1)
31.15 2.8713 3.2 (1,0,-1,4)
32.25 2.7759 11.8 (2,-1,-1,2)
34.10 2.6293 1.4 (2,0,-2,0)
34.74 2.5822 3.0 (2,0,-2,1)
34.74 2.5822 1.5 (0,2,-2,1)
35.50 2.5288 39.2 (2,-1,-1,3)
36.61 2.4549 1.8 (2,0,-2,2)
36.97 2.4312 3.5 (1,0,-1,5)
39.54 2.2790 2.3 (2,0,-2,3)
39.66 2.2726 100.0 (2,-1,-1,4)
43.17 2.0956 1.1 (1,0,-1,6)
43.38 2.0861 1.1 (2,0,-2,4)
44.53 2.0348 21.4 (2,-1,-1,5)
45.65 1.9875 1.1 (3,-1,-2,0)
46.15 1.9670 1.2 (3,-1,-2,1)
46.15 1.9670 2.5 (2,1,-3,1)
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Energy Properties

Formation Energy/atom
-1.14141
eV/atom
Energy/atom
-19.72870
eV/atom
Energy above Hull
0.0086
eV/atom
Uncorrected Energy
-19.7287
eV/atom
Volume/atom
21.89
ų
c/a Ratio
2.2577

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.0073
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006870
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9673
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0418
J/mol·K
Ω Parameter
24.6089
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.740%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5039
smaller = more stable mixing
VEC
4.900
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.420
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6977
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3325578
Reference Citation

The crystal structure and related material properties of YbNb6CrSe12 were obtained from the Materials Project database (MP-ID: mp-3325578, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_YbNb6CrSe12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07202393
_cell_length_b   6.07202361
_cell_length_c   13.70908236
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000173
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbNb6CrSe12
_chemical_formula_sum   'Yb1 Nb6 Cr1 Se12'
_cell_volume   437.72962088
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Yb  Yb0  1  0.33333300  0.66666700  0.25000000  1.0
  Nb  Nb1  1  0.33333300  0.66666700  0.98247320  1.0
  Nb  Nb2  1  0.00000000  0.00000000  0.98159768  1.0
  Nb  Nb3  1  0.00000000  0.00000000  0.51840232  1.0
  Nb  Nb4  1  0.33333300  0.66666700  0.51752680  1.0
  Nb  Nb5  1  0.66666700  0.33333300  0.98280066  1.0
  Nb  Nb6  1  0.66666700  0.33333300  0.51719934  1.0
  Cr  Cr7  1  0.66666700  0.33333300  0.75000000  1.0
  Se  Se8  1  0.33251467  0.00415476  0.10413061  1.0
  Se  Se9  1  0.66608399  0.99735602  0.63862087  1.0
  Se  Se10  1  0.99584524  0.32835892  0.10413061  1.0
  Se  Se11  1  0.67164108  0.00415476  0.39586939  1.0
  Se  Se12  1  0.33251467  0.32835892  0.39586939  1.0
  Se  Se13  1  0.99584524  0.66748533  0.39586939  1.0
  Se  Se14  1  0.67164108  0.66748533  0.10413061  1.0
  Se  Se15  1  0.33127204  0.33391601  0.63862087  1.0
  Se  Se16  1  0.00264398  0.66872796  0.63862087  1.0
  Se  Se17  1  0.33127204  0.99735602  0.86137913  1.0
  Se  Se18  1  0.66608399  0.66872796  0.86137913  1.0
  Se  Se19  1  0.00264398  0.33391601  0.86137913  1.0
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